2-(3-chloro-4-fluorophenyl)sulfonyl-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane

C14H17ClFNO4S — CID 71789657

IUPAC2-(3-chloro-4-fluorophenyl)sulfonyl-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane
SMILESCC1(C)OCC2(CO1)CN(S(=O)(=O)c1ccc(F)c(Cl)c1)C2
InChIInChI=1S/C14H17ClFNO4S/c1-13(2)20-8-14(9-21-13)6-17(7-14)22(18,19)10-3-4-12(16)11(15)5-10/h3-5H,6-9H2,1-2H3
InChIKeyOKJBJLBFXOBOKF-UHFFFAOYSA-N
MW349.81 g/mol
LogP2.25
Rot. Bonds2

About 2-(3-chloro-4-fluorophenyl)sulfonyl-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane

2-(3-chloro-4-fluorophenyl)sulfonyl-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane (PubChem CID 71789657) has the molecular formula C14H17ClFNO4S and a molecular weight of 349.81 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)sulfonyl-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)sulfonyl-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane
PubChem CID71789657
Molecular FormulaC14H17ClFNO4S
Molecular Weight349.81 g/mol
Exact Mass349.06
IUPAC Name2-(3-chloro-4-fluorophenyl)sulfonyl-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane
SMILESCC1(C)OCC2(CO1)CN(S(=O)(=O)c1ccc(F)c(Cl)c1)C2
InChIInChI=1S/C14H17ClFNO4S/c1-13(2)20-8-14(9-21-13)6-17(7-14)22(18,19)10-3-4-12(16)11(15)5-10/h3-5H,6-9H2,1-2H3
InChIKeyOKJBJLBFXOBOKF-UHFFFAOYSA-N
XLogP2.25
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.81
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(3-chloro-4-fluorophenyl)sulfonyl-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane with MolForge

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Related Compounds

9-(3-Chloro-4-fluorobenzenesulfonyl)-1,5-dioxa-9-azaspiro[5.5]undecane
CID 23909983
8-(3-Chloro-2-fluorophenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
CID 40162118
2-((3-Chloro-2-methylphenyl)sulfonyl)-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane
CID 71789659
2-((2,6-Difluorophenyl)sulfonyl)-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane
CID 71789660
9-(2-Chloro-4-fluorophenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
CID 4987832
8-(3-Chloro-4-fluorophenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
CID 35398961
2-((4-Fluorophenyl)sulfonyl)-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane
CID 90537491
2-((2,4-Difluorophenyl)sulfonyl)-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane
CID 90537509
2-((2-Fluorophenyl)sulfonyl)-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane
CID 90537518
2-((3-Fluorophenyl)sulfonyl)-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane
CID 90537520
2-((2,5-Difluorophenyl)sulfonyl)-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane
CID 90537532
2-((3,5-Difluorophenyl)sulfonyl)-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane
CID 90537538

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)sulfonyl-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)sulfonyl-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane (CID 71789657) is 2-(3-chloro-4-fluorophenyl)sulfonyl-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)sulfonyl-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)sulfonyl-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane is CC1(C)OCC2(CO1)CN(S(=O)(=O)c1ccc(F)c(Cl)c1)C2.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)sulfonyl-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane?
The InChIKey is OKJBJLBFXOBOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO4S/c1-13(2)20-8-14(9-21-13)6-17(7-14)22(18,19)10-3-4-12(16)11(15)5-10/h3-5H,6-9H2,1-2H3.
What are the key properties of 2-(3-chloro-4-fluorophenyl)sulfonyl-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane?
2-(3-chloro-4-fluorophenyl)sulfonyl-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane has a molecular weight of 349.81 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)sulfonyl-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane is sourced from PubChem (CID 71789657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).